N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide

C21H25N3O3S — CID 2673869

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
SMILESCCOc1ccccc1OCC(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3O3S/c1-3-26-18-10-6-7-11-19(18)27-14-20(25)22-17(12-13-28-2)21-23-15-8-4-5-9-16(15)24-21/h4-11,17H,3,12-14H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyIPGXRNNFNUYPRV-KRWDZBQOSA-N
MW399.52 g/mol
LogP3.95
Rot. Bonds10

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide (PubChem CID 2673869) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
PubChem CID2673869
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
SMILESCCOc1ccccc1OCC(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3O3S/c1-3-26-18-10-6-7-11-19(18)27-14-20(25)22-17(12-13-28-2)21-23-15-8-4-5-9-16(15)24-21/h4-11,17H,3,12-14H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyIPGXRNNFNUYPRV-KRWDZBQOSA-N
XLogP3.95
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
CID 42908100
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-phenylphenoxy)acetamide
CID 26919537
N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 45354461
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2673867
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide
CID 2480534
N-[1-(1H-benzimidazol-2-yl)propyl]-2-(2-methoxyphenoxy)acetamide
CID 56824045
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 40652385

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide (CID 2673869) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide is CCOc1ccccc1OCC(=O)N[C@@H](CCSC)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide?
The InChIKey is IPGXRNNFNUYPRV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-26-18-10-6-7-11-19(18)27-14-20(25)22-17(12-13-28-2)21-23-15-8-4-5-9-16(15)24-21/h4-11,17H,3,12-14H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide has a molecular weight of 399.52 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide is sourced from PubChem (CID 2673869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).